Molecule

ID:59408

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
InChIKey
CTCHXZUMFHNSHM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]c(=O)[nH]2
Isomeric Smiles
c1(=O)[nH]c2c([nH]1)ccc(c2)C
Calculated Properties
JChem
Acid pKa
12.801914
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.6588308
LogD (pH = 7.4)
1.6588291
Log P
1.6588308
Molar Refractivity
45.036
Polarizability
15.526156
Polar Surface Area
41.13
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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